2 papers
q-bio.BM2019
Perturbation Potentials to Overcome Order/Disorder Transitions in Alchemical Binding Free Energy Calculations
Rajat Kumar Pal, Emilio Gallicchio
We investigate the role of order/disorder transitions in alchemical simulations of protein-ligand absolute binding free energies. We show, in the context of a potential of mean for…
physics.bio-ph2019
Inclusion of Enclosed Hydration Effects in the Binding Free Energy Estimation of Dopamine D3 Receptor Complexes
Rajat Kumar Pal, Steve Ramsey, Satishkumar Gadhiya +5
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present…